2,7-dimethoxy-3,6,10,11-tetrapentoxytriphenylene

C40H56O6 — CID 10054806

IUPAC2,7-dimethoxy-3,6,10,11-tetrapentoxytriphenylene
SMILESCCCCCOc1cc2c(cc1OC)c1cc(OCCCCC)c(OCCCCC)cc1c1cc(OC)c(OCCCCC)cc12
InChIInChI=1S/C40H56O6/c1-7-11-15-19-43-37-25-31-29(23-35(37)41-5)33-27-39(45-21-17-13-9-3)40(46-22-18-14-10-4)28-34(33)30-24-36(42-6)38(26-32(30)31)44-20-16-12-8-2/h23-28H,7-22H2,1-6H3
InChIKeyVDTAAOICQFGHJQ-UHFFFAOYSA-N
MW632.88 g/mol
LogP11.44
Rot. Bonds22

About 2,7-dimethoxy-3,6,10,11-tetrapentoxytriphenylene

2,7-dimethoxy-3,6,10,11-tetrapentoxytriphenylene (PubChem CID 10054806) has the molecular formula C40H56O6 and a molecular weight of 632.88 g/mol. Its IUPAC name is 2,7-dimethoxy-3,6,10,11-tetrapentoxytriphenylene.

Molecular Properties

Compound Name2,7-dimethoxy-3,6,10,11-tetrapentoxytriphenylene
PubChem CID10054806
Molecular FormulaC40H56O6
Molecular Weight632.88 g/mol
Exact Mass632.41
IUPAC Name2,7-dimethoxy-3,6,10,11-tetrapentoxytriphenylene
SMILESCCCCCOc1cc2c(cc1OC)c1cc(OCCCCC)c(OCCCCC)cc1c1cc(OC)c(OCCCCC)cc12
InChIInChI=1S/C40H56O6/c1-7-11-15-19-43-37-25-31-29(23-35(37)41-5)33-27-39(45-21-17-13-9-3)40(46-22-18-14-10-4)28-34(33)30-24-36(42-6)38(26-32(30)31)44-20-16-12-8-2/h23-28H,7-22H2,1-6H3
InChIKeyVDTAAOICQFGHJQ-UHFFFAOYSA-N
XLogP11.44
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.88
LogP ≤ 511.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2,3,6,7-tetrakis-decoxy-11,12-dimethoxybenzo[b]triphenylene
CID 122383547
2-dodecoxy-3,6,7,10,11-pentahexoxytriphenylene
CID 86225228
2,3,6,7,10-pentahexoxy-11-[7-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxyheptoxy]triphenylene
CID 100981967
2,3-dibutoxy-6,7,10,11-tetrakis-decoxytriphenylene
CID 86203884
2,6,10-tripentoxy-3,7,11-tripropoxytriphenylene
CID 101030004
2,3,6,7,10-pentahexoxy-11-[3-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxypropoxy]triphenylene
CID 100981965
2,6,10-trimethoxy-3,7-dioctoxy-11-octyltriphenylene
CID 20661278
2,3,6,7,11,12-hexahexoxybenzo[b]triphenylene
CID 132991294
3,6,7,10-tetrapentoxytriphenylene-2,11-diol
CID 10031566
6-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxyhexane-1-thiol
CID 102078492
8-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxyoctan-1-ol
CID 141224322
2-(6-bromohexoxy)-3,6,7,10,11-pentahexadecoxytriphenylene
CID 133083329

Frequently Asked Questions

What is the IUPAC name of 2,7-dimethoxy-3,6,10,11-tetrapentoxytriphenylene?
The IUPAC name of 2,7-dimethoxy-3,6,10,11-tetrapentoxytriphenylene (CID 10054806) is 2,7-dimethoxy-3,6,10,11-tetrapentoxytriphenylene.
What is the SMILES notation for 2,7-dimethoxy-3,6,10,11-tetrapentoxytriphenylene?
The canonical SMILES for 2,7-dimethoxy-3,6,10,11-tetrapentoxytriphenylene is CCCCCOc1cc2c(cc1OC)c1cc(OCCCCC)c(OCCCCC)cc1c1cc(OC)c(OCCCCC)cc12.
What is the InChIKey of 2,7-dimethoxy-3,6,10,11-tetrapentoxytriphenylene?
The InChIKey is VDTAAOICQFGHJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H56O6/c1-7-11-15-19-43-37-25-31-29(23-35(37)41-5)33-27-39(45-21-17-13-9-3)40(46-22-18-14-10-4)28-34(33)30-24-36(42-6)38(26-32(30)31)44-20-16-12-8-2/h23-28H,7-22H2,1-6H3.
What are the key properties of 2,7-dimethoxy-3,6,10,11-tetrapentoxytriphenylene?
2,7-dimethoxy-3,6,10,11-tetrapentoxytriphenylene has a molecular weight of 632.88 g/mol, XLogP of 11.44, 22 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-dimethoxy-3,6,10,11-tetrapentoxytriphenylene is sourced from PubChem (CID 10054806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).